Article
Materials Science, Multidisciplinary
C. Belke, S. Locmelis, L. Thole, H. Schmidt, P. Behrens, R. J. Haug
Summary: Hafnium pentatelluride (HfTe5) is a layered two-dimensional material believed to be a topological insulator, with single layers predicted to exhibit a large band gap. Experimental measurements show an increase in band gap energies with decreasing sample thickness, from 40 to 304 meV.
Article
Materials Science, Multidisciplinary
Samiran Bairagi, Ching-Lien Hsiao, Roger Magnusson, Jens Birch, Jinn P. Chu, Fu-Gow Tarntair, Ray-Hua Horng, Kenneth Jarrendahl
Summary: In this study, electronic grade ZnGa2O4 epitaxial thin films were grown on c-plane sapphire substrates by metal-organic chemical vapor deposition and their optical properties were investigated using spectroscopic ellipsometry. It was observed that ion etching had no significant impact on the optical properties of the films. Line shape analysis revealed that ZnGa2O4 exhibited both direct and indirect interband transitions, and the optical bandgaps were determined using the modified Cody formalism in good agreement with other bandgap extrapolation procedures.
OPTICAL MATERIALS EXPRESS
(2022)
Article
Chemistry, Physical
Fabijan Pavosevic, Sharon Hammes-Schiffer
Summary: The accurate description of nuclear quantum effects is crucial for understanding chemical and biological processes. Researchers have developed a new NEO coupled cluster method that explicitly considers triple electron-electron-proton excitations, resulting in highly accurate proton densities and affinities. Additionally, a low-cost NEO-SOS'-CC2 method has been developed, enabling applications in chemical and photochemical processes for large molecular systems.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Jil Ludovicy, Robin Dahl, Arne Luchow
Summary: In this study, the 1 sigma g+ ground state of C2 is investigated using truncated CIPSI-Jastrow CSF wave functions combined with Hartree-Fock orbitals within the framework of variational and diffusion quantum Monte Carlo. The truncation is based on the absolute value of CI coefficients, and the Jastrow, molecular orbitals, and CI parameters are reoptimized to improve the variational energy. The results show excellent absolute and bond dissociation energies at DMC level with compact and fully optimized wave functions. The study also reveals changes in the CI picture when reoptimizing the antisymmetric part of the CIPSI-Jastrow wave functions, and demonstrates the potential of Jastrow selected CI scheme with improved VMC energy and nodal surface quality.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2023)
Article
Physics, Multidisciplinary
Ekta Sharma, P. B. Barman, Pankaj Sharma
Summary: GeTeSeGa chalcogenide glasses exhibit transparency in the NIR region, making them a promising candidate for low transmission loss applications. This study investigates the effect of substituting selenium with gallium on the optical parameters of Ge10Te80Se10-x,Ga-x (x = 2, 6, 10) chalcogenide thin films. The results show that increasing gallium content leads to increased absorption coefficient and extinction coefficient, while decreasing optical band gap and oscillator strength.
EUROPEAN PHYSICAL JOURNAL PLUS
(2022)
Article
Physics, Multidisciplinary
Mimi Zhou, Shaojun You, Lei Xu, Menghui Fan, Jing Huang, Wenbin Ma, Mingzhe Hu, Shengyun Luo, Mohsen Rahmani, Ya Cheng, Lin Li, Chaobiao Zhou, Lujun Huang, Andrey E. Miroshnichenko
Summary: By adjusting the lattice structure of a metasurface, breaking the symmetry and exciting quasi-bound states can be achieved, resulting in high-Q resonances. The existence of these states was experimentally confirmed by fabricating silicon metasurfaces and measuring their transmission spectra.
SCIENCE CHINA-PHYSICS MECHANICS & ASTRONOMY
(2023)
Review
Chemistry, Physical
Raffaella Lo Nigro, Patrick Fiorenza, Giuseppe Greco, Emanuela Schiliro, Fabrizio Roccaforte
Summary: This review provides an overview of high-permittivity binary oxide thin films for post-Si electronic devices. It focuses on the growth of high-kappa binary oxides on wide band gap semiconductors, such as SiC and GaN, through atomic layer deposition. The impacts of deposition modes and pre- or postdeposition treatments are discussed, and the dielectric behavior of these films is presented. Examples of high-kappa binary oxides applied to SiC and GaN transistors are reported, highlighting the potential advantages and current limitations of these technologies.
Article
Chemistry, Inorganic & Nuclear
Halima Mortadi, Fatima Zahra Bouragba, Abdelmonim Assekouri, Hanan EL. Alaoui Belghiti, Elmouloudi Sabbar, Mohammed Bettach
Summary: The objective of this study is to investigate the electrical/dielectric and optical properties of new pyrophosphates LixCu2-x/2P2O7 prepared by the ceramic method. The results show that the insertion of lithium improves the conductivity and reduces the band gap energy of these pyrophosphates, resulting in an increase in permittivity at low frequencies.
JOURNAL OF SOLID STATE CHEMISTRY
(2022)
Article
Polymer Science
Yi Yuan, Pankaj Kumar, Jenner H. L. Ngai, Xiguang Gao, Xu Li, Haitao Liu, Jinliang Wang, Yuning Li
Summary: Organic semiconductors have low dielectric constant and high exciton binding energy, leading to low power conversion efficiency and requirements for delicate nanophase separation in organic solar cells. This study shows that using methyl acrylate as a weakly electron-withdrawing side chain can increase the dielectric constant, reduce the exciton binding energy, and enhance the efficiency of polymer semiconductors in solar cells.
MACROMOLECULAR RAPID COMMUNICATIONS
(2022)
Article
Chemistry, Physical
Ganesh Lal, Khushboo Punia, Himani Bhoi, Satya Narain Dolia, Banwari L. Choudhary, Parvez A. Alvi, Saurabh Dalela, Shiv K. Barbar, Sudhish Kumar
Summary: The study investigated the influence of 10% Ca doping on half doped Zinc-Cobalt nanoferrites, revealing significant changes in structural, optical, dielectric, and magnetic properties. The doping led to a decrease in band gap energy and transition to a semiconductor state in the nanoferrites. Additionally, the nanoferrites exhibited superparamagnetism with high magnetic moment and showed potential for various applications such as opto-magnetic materials, drug carriers, biomedical contrast agents, and magnetic storage.
JOURNAL OF ALLOYS AND COMPOUNDS
(2021)
Article
Materials Science, Multidisciplinary
Peng Chen, Hong Jian Zhao, Sergey Prosandeev, Sergey Artyukhin, Laurent Bellaiche
Summary: The microscopic origin of electric Dzyaloshinskii-Moriya interaction (eDMI) is unveiled and discussed in this study, using analytical analysis and first-principles based calculations. Similar to magnetic Dzyaloshinskii-Moriya interaction (mDMI), eDMI also originates from the electron-mediated effect, specifically from certain electron hoppings due to local inversion-symmetry breaking. However, the energy of eDMI is at least a third-order interaction in atomic displacements, unlike the bilinear magnetic dipole moments of mDMI. This study also presents the energy form of eDMI and identifies novel electrical topological defects that can arise from it, known as chiral electric bobbers.
Article
Chemistry, Inorganic & Nuclear
Song He, Yong Luo, Liangliang Xu, Yue Wang, Zhongkang Han, Xie Li, Jiaolin Cui
Summary: The introduction of Ga and Te into Cu3SnS4 results in a high figure of merit (ZT) of approximately 0.96, which is 3.6 times higher than the pristine CTS. By optimizing the electronic and thermal transport properties, the thermoelectric performance of the material has been greatly improved.
INORGANIC CHEMISTRY
(2021)
Article
Biochemical Research Methods
Brendan C. Sweeny, Michael C. Heaven, Anton Lachowicz, Mark A. Johnson, Albert A. Viggiano, Nicholas S. Shuman, Shaun G. Ard
Summary: The kinetics of the reactions between SmOn+ (n = 0-2) and NdOn+ (n = 0-2) with O-3 were studied. The reaction of Nd+ with O-2 is rapid, and the efficiency of Nd(O+) in producing NdO2+ is about 40% of the capture limit. Similarly, the reaction of Sm+ with O-2 produces SmO+ at near the capture limit, but a significant fraction of the produced SmO+ exists in long-lived excited states. The observed results suggest that spin conservation plays a role in the production of excited states.
JOURNAL OF THE AMERICAN SOCIETY FOR MASS SPECTROMETRY
(2022)
Article
Energy & Fuels
Rekha Gupta, Jyoti Shah, Rakesh Singh, R. K. Kotnala
Summary: Efficient water molecule splitting and electricity generation have been achieved using alkali doped zinc oxide hydroelectric cells, with defect centers observed by optical spectroscopy. Studies on charge transfer mechanism and dielectric relaxation help explain the reorientation dynamics of water molecules near defect sites in ZnO. The maximum output power by K doped ZnO HEC is comparable to top performance of ZnO nanoparticle-based dye-sensitized solar cells, showing potential for low-cost and environmentally friendly energy generation solutions.
Article
Materials Science, Multidisciplinary
Nora Salas-Illanes, Dmitrii Nabok, Claudia Draxl
Summary: In this work, the results of the quasiparticle self-consistent GW method using the linearized augmented plane-wave method are reported. The impact of self-consistency on the electronic structure is investigated, and the discrepancies between different studies and implementations are discussed. The charge-density redistribution upon self-consistency is assessed for LiF, MgO, and CaO. The absence of starting-point dependence is confirmed for a representative set of materials, and the off-diagonal terms in the self-energy matrix are found to significantly impact the electronic structure. The implementation of QSGW in the all-electron full-potential code EXCITING is described for better reproducibility and quality assessment.
Article
Chemistry, Physical
Aaditya Manjanath, Chou-Hsun Yang, Karl Kue, Chun- Wang, Gil C. Claudio, Chao-Ping Hsu
Summary: Singlet fission (SF) is a process where a singlet exciton is split into a pair of triplet excitons, which can enhance the efficiency of solar cells. In this study, we propose a new molecular design concept to enhance the coupling in well-stacked pi-conjugated molecule pairs by involving triplet states of different origins, such as those with nonbonding n orbitals. Our results demonstrate significant enhancement in the coupling and provide new insights for better SF materials.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2022)
Article
Nanoscience & Nanotechnology
Bryan Po-Wen Chen, Ruei-Yu He, Hung-Ming Chien, Chi-Chang Lee, Hsiao-Han Chuang, Chao-Ping Hsu, Jerry C. C. Chan, Joseph Jen-Tse Huang
Summary: This study reports a method of incorporating hydrazones into amyloidogenic peptides by forming photoisomerizable hydrazones without the need for external reductants or high-power irradiation. Super-resolution microscopy was used to distinguish polymorphic nanoscopic structures of the hydrazone-incorporated peptides in vitro and in live cells.
ACS APPLIED NANO MATERIALS
(2022)
Article
Chemistry, Physical
Shu-Hao Yeh, Weitao Yang, Chao-Ping Hsu
Summary: The article introduces an improved method for thermally assisted-occupation density functional theory (TAO-DFT), namely rTAO and rTAO-1. These methods can simulate systems with strong static correlation in a simpler and more efficient way, and can capture accurate static correlation profiles.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Chemistry, Multidisciplinary
Pounraj Thanasekaran, Bo-Chao Lin, Anusha Valaboju, Chang-Feng Lan, Che-Hao Chang, Chung-Chou Lee, Jing-Yun Wu, Dibyendu Bhattacharya, Tien-Wen Tseng, Hsien-Ming Lee, Chao-Ping Hsu, Kuang-Lieh Lu
Summary: Two novel glove-shaped rhenium(I)-based metallacycle complexes were developed and studied for their opening and closure motion. The complexes exhibited abnormal emission spectra when excited, which were attributed to metal-ligand charge transfer and ligand-ligand charge transfer excitations. These findings provide important insights for the design of light-activated molecular catchers.
JOURNAL OF THE CHINESE CHEMICAL SOCIETY
(2022)
Article
Multidisciplinary Sciences
Keat Ying Chan, Ching-Cher Sanders Yan, Hsiao-Yuh Roan, Shao-Chun Hsu, Tzu-Lun Tseng, Chung-Der Hsiao, Chao-Ping Hsu, Chen-Hui Chen
Summary: This study reveals the mechanism of epithelial coverage expansion during animal development. Skin cells continue to divide even without DNA replication, causing a reduction in genome size. Manipulation of body surface growth affects the division of skin cells. This mode of cell proliferation may occur in contexts other than zebrafish skin expansion.
Article
Multidisciplinary Sciences
Erickson Fajiculay, Chao-Ping Hsu
Summary: In this study, a Python-based software was developed that supports symbolic, deterministic, and stochastic modeling, along with parameter estimation and SBML support. The software is reliable, well performing, and convenient to use, providing better availability and accessibility for studying kinetics and dynamics in biochemical systems.
Article
Materials Science, Multidisciplinary
Fang-Ju Lin, Yao-Jin Ke, Kai-Yuan Kuan, Chao-Ping Hsu, Yu-Tai Tao
Summary: Films of well-aligned linear diacetylenic acid were prepared and photopolymerized using the solution-shearing method. The direction of molecular alignment and polymer chains varied depending on the polarity of the solvent used during the shearing process. Transistors based on these films showed highly anisotropic field-effect mobilities, with the highest mobility obtained from films prepared from a hexane solution.
ACS APPLIED POLYMER MATERIALS
(2022)
Article
Agriculture, Multidisciplinary
Hsin-Ya Tsai, Ming-Yu Chen, Chen Hsu, Kai-Yuan Kuan, Chi-Fon Chang, Che-Wei Wang, Chao-Ping Hsu, Nan-Wei Su
Summary: This study revealed the bioconversion of luteolin by Bacillus subtilis BCRC 80517, resulting in the production of three water-soluble phosphate conjugates. It was found that luteolin disrupted bacterial membrane integrity, leading to incomplete conversion. Additionally, a spontaneous intramolecular transesterification of one of the derivatives was observed under acidic conditions.
JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY
(2022)
Editorial Material
Chemistry, Physical
Chao-Ping Hsu, Leif Hammarstrom, Marshall D. Newton
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Chemistry, Multidisciplinary
Erickson Fajiculay, Chao-Ping Hsu
Summary: Noise in biochemical networks is of importance in biological problems, and understanding noise dynamics through network structure analysis is desirable. This study developed a noise localization theory that identifies buffering structures and provides insights into noise flow under non-steady-state conditions.
Article
Chemistry, Multidisciplinary
Erickson Fajiculay, Chao-Ping Hsu
Summary: One of the primary interests in understanding biological systems is to study the interaction between noise and cellular regulation. This study explores steady-state perturbations of monomolecular closed systems and ways to estimate the response of noise as (co)variances. The findings provide potential applications in model discrimination, network-wide response scanning, and reconstruction.
JOURNAL OF THE CHINESE CHEMICAL SOCIETY
(2023)
Article
Chemistry, Physical
Yi-Siang Wang, Chun- Wang, Chou-Hsun Yang, Chao-Ping Hsu
Summary: This work utilizes molecular dynamic simulations and machine-learning models to investigate dynamic disorder in the coupling of hole transfer. The results demonstrate that low-frequency modes dominate these dynamics, primarily resulting from intermolecular movements such as rotation and translation. Additionally, the coupling exhibits sub-Ohmic behavior in its spectral density character, with cut-off frequencies around 10(2) cm(-1).
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Chemistry, Multidisciplinary
Keng-Fang Hsu, Shih-Po Su, Hsiu-Feng Lu, Ming-Ho Liu, Yuan Jay Chang, Yi-Jang Lee, Huihua Kenny Chiang, Chao-Ping Hsu, Chin-Wei Lu, Yang-Hsiang Chan
Summary: The study presents the design of NIR-II emissive semiconducting polymer dots (Pdots) incorporated with thermally activated delayed fluorescence (TADF) moieties, which exhibit emission maxima of 1064-1100 nm and fluorescence quantum yields of 0.40-1.58% in aqueous solutions. By conducting density-functional theory calculations, the researchers gain a better understanding of how the TADF units affect the molecular packing and resulting optical properties of Pdots. In vivo 3D bone imaging in mice demonstrates the promising applications of these Pdots.
Article
Plant Sciences
Ho-Wei Wu, Erickson Fajiculay, Jing-Fen Wu, Ching-Cher Sanders Yan, Chao-Ping Hsu, Shu-Hsing Wu
Summary: Upstream open reading frames (uORFs) are commonly found in eukaryotic messenger RNAs and can achieve low but precise protein production by repressing the translation efficiency of downstream coding sequences. These uORFs can buffer protein production levels in the plant circadian clock, contributing to its robust operation.
Article
Chemistry, Analytical
Jayakrishnan Aerathupalathu Janardhanan, Anusha Valaboju, Udesh Dhawan, Tharwat Hassan Mansoure, Ching-Cher Sanders Yan, Chou-Hsun Yang, Bhaskarchand Gautam, Chao-Ping Hsu, Hsiao-hua Yu
Summary: The study revealed that the newly designed chiral sensing platform exhibited stereoselectivity towards biomolecules with higher affinity, especially on nanotubes. The chiral nanotubes showed sensitive chiral recognition of (S)- and (R)-mandelic acid, with in vitro experiments demonstrating increased protein deposition. Molecular dynamics simulations and density functional theory calculations were used to investigate the mechanism underlying the chiral recognition between the chiral sensing platforms and analyte molecules.